REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1s4k_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXXNALELQA LRRIFDXTIE ECTIYITQDN NSATWQRWEA GDIPISPEII DATA SEQUENCE ARLKEXKARR QRRINAIVDK INNRIGNNTX RYFPDLSSFQ SIYTEGDFIE DATA SEQUENCE WKIYQSVAAE LFAHDLERLC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.561 177.584 -0.038 0.000 1.274 0 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 0 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 4 A N -0.069 122.713 122.820 -0.064 0.000 1.948 4 A HA -0.053 4.266 4.320 -0.002 0.000 0.220 4 A C 1.772 179.348 177.584 -0.013 0.000 1.177 4 A CA 1.747 53.760 52.037 -0.040 0.000 0.636 4 A CB -1.127 17.870 19.000 -0.004 0.000 0.815 4 A HN 0.559 nan 8.150 nan 0.000 0.449 5 L N -0.989 120.230 121.223 -0.008 0.000 2.093 5 L HA -0.163 4.175 4.340 -0.002 0.000 0.208 5 L C 2.477 179.351 176.870 0.008 0.000 1.085 5 L CA 1.484 56.328 54.840 0.007 0.000 0.755 5 L CB -0.558 41.502 42.059 0.002 0.000 0.904 5 L HN 0.452 nan 8.230 nan 0.000 0.435 6 E N -0.027 120.167 120.200 -0.010 0.000 2.208 6 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 6 E C 2.061 178.669 176.600 0.013 0.000 0.988 6 E CA 0.643 57.040 56.400 -0.005 0.000 0.828 6 E CB -0.036 29.651 29.700 -0.022 0.000 0.763 6 E HN 0.248 nan 8.360 nan 0.000 0.478 7 L N 1.341 122.558 121.223 -0.009 0.000 2.056 7 L HA -0.190 4.148 4.340 -0.002 0.000 0.207 7 L C 2.099 179.049 176.870 0.133 0.000 1.078 7 L CA 1.805 56.651 54.840 0.010 0.000 0.749 7 L CB -0.272 41.708 42.059 -0.131 0.000 0.901 7 L HN 0.029 nan 8.230 nan 0.000 0.433 8 Q N -0.697 119.170 119.800 0.112 0.000 2.084 8 Q HA -0.171 4.168 4.340 -0.002 0.000 0.202 8 Q C 2.250 178.324 176.000 0.123 0.000 0.978 8 Q CA 1.576 57.471 55.803 0.154 0.000 0.844 8 Q CB -0.345 28.459 28.738 0.109 0.000 0.898 8 Q HN 0.697 nan 8.270 nan 0.000 0.426 9 A N 0.915 123.779 122.820 0.073 0.000 1.908 9 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 9 A C 2.051 179.653 177.584 0.029 0.000 1.181 9 A CA 1.164 53.223 52.037 0.036 0.000 0.627 9 A CB -0.668 18.338 19.000 0.009 0.000 0.818 9 A HN 0.289 nan 8.150 nan 0.000 0.445 10 L N -1.372 119.898 121.223 0.079 0.000 2.093 10 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 10 L C 2.785 179.798 176.870 0.239 0.000 1.085 10 L CA 1.545 56.453 54.840 0.115 0.000 0.755 10 L CB -0.428 41.776 42.059 0.240 0.000 0.904 10 L HN 0.465 nan 8.230 nan 0.000 0.435 11 R N 0.319 120.995 120.500 0.292 0.000 2.081 11 R HA -0.141 4.198 4.340 -0.002 0.000 0.235 11 R C 2.436 178.847 176.300 0.184 0.000 1.131 11 R CA 1.331 57.616 56.100 0.309 0.000 0.960 11 R CB 0.001 30.514 30.300 0.355 0.000 0.856 11 R HN 0.283 nan 8.270 nan 0.000 0.436 12 R N -0.063 120.505 120.500 0.113 0.000 2.119 12 R HA -0.039 4.300 4.340 -0.002 0.000 0.222 12 R C 2.311 178.600 176.300 -0.018 0.000 1.088 12 R CA 1.015 57.145 56.100 0.050 0.000 0.984 12 R CB -0.305 30.019 30.300 0.040 0.000 0.884 12 R HN 0.329 nan 8.270 nan 0.000 0.447 13 I N 0.359 120.867 120.570 -0.104 0.000 2.676 13 I HA -0.172 3.997 4.170 -0.002 0.000 0.259 13 I C 0.719 176.644 176.117 -0.320 0.000 1.194 13 I CA 0.989 62.139 61.300 -0.250 0.000 1.473 13 I CB 0.185 37.955 38.000 -0.383 0.000 1.096 13 I HN -0.000 nan 8.210 nan 0.000 0.443 14 F N 0.869 120.800 119.950 -0.031 0.000 2.765 14 F HA 0.163 4.689 4.527 -0.002 0.000 0.302 14 F C 0.935 176.654 175.800 -0.136 0.000 1.111 14 F CA -0.292 57.655 58.000 -0.089 0.000 1.359 14 F CB -0.948 38.019 39.000 -0.055 0.000 1.097 14 F HN 0.077 nan 8.300 nan 0.000 0.577 18 I N 0.779 121.261 120.570 -0.147 0.000 2.286 18 I HA -0.122 4.047 4.170 -0.002 0.000 0.248 18 I C 2.768 178.679 176.117 -0.344 0.000 1.115 18 I CA 1.878 62.973 61.300 -0.343 0.000 1.392 18 I CB -0.240 37.670 38.000 -0.150 0.000 1.065 18 I HN 0.896 nan 8.210 nan 0.000 0.418 19 E N 1.215 121.309 120.200 -0.177 0.000 2.085 19 E HA -0.266 4.083 4.350 -0.002 0.000 0.194 19 E C 1.984 178.477 176.600 -0.178 0.000 0.994 19 E CA 1.487 57.796 56.400 -0.151 0.000 0.801 19 E CB 0.047 29.697 29.700 -0.083 0.000 0.743 19 E HN 0.510 nan 8.360 nan 0.000 0.453 20 E N -0.307 119.821 120.200 -0.119 0.000 2.110 20 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 20 E C 2.253 178.783 176.600 -0.115 0.000 0.988 20 E CA 1.189 57.558 56.400 -0.051 0.000 0.804 20 E CB -0.106 29.664 29.700 0.117 0.000 0.745 20 E HN 0.380 nan 8.360 nan 0.000 0.458 21 C N 0.650 119.758 119.300 -0.320 0.000 2.435 21 C HA -0.098 4.361 4.460 -0.002 0.000 0.279 21 C C 3.094 177.831 174.990 -0.423 0.000 1.321 21 C CA 1.492 60.179 59.018 -0.552 0.000 1.752 21 C CB -1.139 25.708 27.740 -1.489 0.000 1.959 21 C HN 0.628 nan 8.230 nan 0.000 0.500 22 T N -1.026 113.311 114.554 -0.363 0.000 2.951 22 T HA 0.048 4.396 4.350 -0.002 0.000 0.268 22 T C 1.522 176.109 174.700 -0.188 0.000 1.073 22 T CA 1.153 63.147 62.100 -0.177 0.000 1.134 22 T CB -0.348 68.433 68.868 -0.145 0.000 0.884 22 T HN 0.505 nan 8.240 nan 0.000 0.479 23 I N -0.987 119.397 120.570 -0.310 0.000 2.339 23 I HA 0.072 4.241 4.170 -0.002 0.000 0.245 23 I C 1.878 177.626 176.117 -0.615 0.000 1.096 23 I CA 0.934 61.920 61.300 -0.524 0.000 1.408 23 I CB -0.094 37.407 38.000 -0.831 0.000 1.092 23 I HN 0.145 nan 8.210 nan 0.000 0.423 24 Y N -0.139 120.046 120.300 -0.191 0.000 2.497 24 Y HA 0.228 4.776 4.550 -0.002 0.000 0.265 24 Y C 1.982 177.866 175.900 -0.027 0.000 1.111 24 Y CA 0.378 58.403 58.100 -0.125 0.000 1.288 24 Y CB 0.088 38.438 38.460 -0.183 0.000 1.082 24 Y HN 0.041 nan 8.280 nan 0.000 0.536 25 I N -1.326 119.301 120.570 0.095 0.000 3.132 25 I HA -0.096 4.073 4.170 -0.002 0.000 0.255 25 I C 2.317 178.546 176.117 0.188 0.000 1.118 25 I CA 1.294 62.689 61.300 0.159 0.000 1.463 25 I CB -0.356 37.780 38.000 0.226 0.000 1.356 25 I HN 0.089 nan 8.210 nan 0.000 0.463 26 T N -2.003 112.687 114.554 0.228 0.000 2.978 26 T HA -0.035 4.314 4.350 -0.002 0.000 0.262 26 T C 1.047 175.809 174.700 0.104 0.000 1.063 26 T CA 0.468 62.712 62.100 0.241 0.000 1.140 26 T CB -0.098 68.974 68.868 0.339 0.000 0.886 26 T HN 0.391 nan 8.240 nan 0.000 0.470 27 Q N 0.794 120.606 119.800 0.020 0.000 2.489 27 Q HA -0.189 4.150 4.340 -0.002 0.000 0.259 27 Q C -0.152 175.826 176.000 -0.038 0.000 0.934 27 Q CA 0.954 56.727 55.803 -0.051 0.000 1.131 27 Q CB -1.712 27.009 28.738 -0.029 0.000 1.472 27 Q HN 0.914 nan 8.270 nan 0.000 0.560 28 D N -1.484 118.908 120.400 -0.015 0.000 2.369 28 D HA 0.030 4.669 4.640 -0.002 0.000 0.211 28 D C 0.228 176.498 176.300 -0.051 0.000 1.077 28 D CA 0.077 54.066 54.000 -0.019 0.000 0.842 28 D CB 0.153 40.957 40.800 0.006 0.000 0.947 28 D HN 0.210 nan 8.370 nan 0.000 0.509 29 N N 0.145 118.797 118.700 -0.079 0.000 2.696 29 N HA -0.261 4.477 4.740 -0.002 0.000 0.249 29 N C -0.922 174.543 175.510 -0.075 0.000 1.090 29 N CA 1.000 53.992 53.050 -0.095 0.000 0.716 29 N CB -1.964 36.466 38.487 -0.094 0.000 1.020 29 N HN 0.494 nan 8.380 nan 0.000 0.548 30 N N -0.540 118.120 118.700 -0.066 0.000 2.623 30 N HA 0.353 5.092 4.740 -0.002 0.000 0.256 30 N C 0.441 175.915 175.510 -0.060 0.000 1.045 30 N CA -0.417 52.593 53.050 -0.067 0.000 0.863 30 N CB 0.811 39.251 38.487 -0.079 0.000 1.182 30 N HN -0.062 nan 8.380 nan 0.000 0.523 31 S N 1.377 117.048 115.700 -0.048 0.000 2.399 31 S HA -0.114 4.355 4.470 -0.002 0.000 0.231 31 S C 1.904 176.503 174.600 -0.002 0.000 1.022 31 S CA 1.190 59.380 58.200 -0.016 0.000 0.983 31 S CB -0.149 63.035 63.200 -0.025 0.000 0.803 31 S HN 0.738 nan 8.310 nan 0.000 0.480 32 A N 1.348 124.142 122.820 -0.043 0.000 1.908 32 A HA -0.150 4.168 4.320 -0.002 0.000 0.218 32 A C 2.335 179.841 177.584 -0.130 0.000 1.181 32 A CA 2.170 54.171 52.037 -0.060 0.000 0.627 32 A CB -1.381 17.581 19.000 -0.063 0.000 0.818 32 A HN 0.460 nan 8.150 nan 0.000 0.445 33 T N -1.597 112.824 114.554 -0.221 0.000 2.746 33 T HA -0.168 4.180 4.350 -0.002 0.000 0.267 33 T C 1.611 175.870 174.700 -0.735 0.000 1.039 33 T CA 1.218 63.018 62.100 -0.501 0.000 1.142 33 T CB -0.288 68.235 68.868 -0.574 0.000 0.866 33 T HN 0.683 nan 8.240 nan 0.000 0.444 34 W N 1.913 122.874 121.300 -0.565 0.000 2.381 34 W HA -0.082 4.577 4.660 -0.002 0.000 0.301 34 W C 2.018 178.501 176.519 -0.060 0.000 1.205 34 W CA 1.057 58.237 57.345 -0.276 0.000 1.285 34 W CB -0.393 29.028 29.460 -0.065 0.000 1.133 34 W HN 0.408 nan 8.180 nan 0.000 0.521 35 Q N -0.064 119.843 119.800 0.177 0.000 2.124 35 Q HA -0.208 4.131 4.340 -0.002 0.000 0.202 35 Q C 2.258 178.294 176.000 0.060 0.000 0.977 35 Q CA 1.743 57.632 55.803 0.143 0.000 0.850 35 Q CB -0.321 28.468 28.738 0.086 0.000 0.901 35 Q HN 0.239 nan 8.270 nan 0.000 0.429 36 R N -0.617 119.864 120.500 -0.032 0.000 2.115 36 R HA -0.128 4.210 4.340 -0.002 0.000 0.230 36 R C 1.869 178.219 176.300 0.083 0.000 1.111 36 R CA 1.139 57.230 56.100 -0.015 0.000 0.976 36 R CB -0.050 30.201 30.300 -0.081 0.000 0.870 36 R HN 0.349 nan 8.270 nan 0.000 0.445 37 W N 1.302 122.540 121.300 -0.103 0.000 2.381 37 W HA -0.062 4.598 4.660 -0.002 0.000 0.301 37 W C 1.695 178.114 176.519 -0.167 0.000 1.205 37 W CA 0.670 57.902 57.345 -0.189 0.000 1.285 37 W CB -0.593 28.639 29.460 -0.381 0.000 1.133 37 W HN 0.183 nan 8.180 nan 0.000 0.521 38 E N -0.378 119.883 120.200 0.102 0.000 2.274 38 E HA -0.032 4.317 4.350 -0.002 0.000 0.194 38 E C 2.083 178.728 176.600 0.075 0.000 0.996 38 E CA 0.901 57.349 56.400 0.081 0.000 0.840 38 E CB -0.145 29.648 29.700 0.154 0.000 0.772 38 E HN 0.091 nan 8.360 nan 0.000 0.491 39 A N 0.339 123.205 122.820 0.076 0.000 2.169 39 A HA 0.224 4.543 4.320 -0.002 0.000 0.212 39 A C 1.787 179.399 177.584 0.047 0.000 1.153 39 A CA 0.829 52.900 52.037 0.057 0.000 0.756 39 A CB -0.170 18.860 19.000 0.050 0.000 0.813 39 A HN 0.309 nan 8.150 nan 0.000 0.471 40 G N -0.380 108.453 108.800 0.054 0.000 2.148 40 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.254 40 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.254 40 G C 0.430 175.357 174.900 0.045 0.000 0.981 40 G CA 0.644 45.767 45.100 0.040 0.000 0.670 40 G HN 0.442 nan 8.290 nan 0.000 0.528 41 D N -0.357 120.079 120.400 0.059 0.000 2.194 41 D HA 0.093 4.732 4.640 -0.002 0.000 0.204 41 D C 1.222 177.563 176.300 0.068 0.000 0.964 41 D CA 0.901 54.932 54.000 0.051 0.000 0.846 41 D CB 0.483 41.306 40.800 0.039 0.000 0.962 41 D HN 0.411 nan 8.370 nan 0.000 0.490 42 I N 1.579 122.222 120.570 0.122 0.000 2.619 42 I HA 0.218 4.387 4.170 -0.002 0.000 0.292 42 I C -2.342 173.884 176.117 0.182 0.000 1.100 42 I CA -2.465 58.933 61.300 0.162 0.000 1.043 42 I CB 2.081 40.210 38.000 0.215 0.000 1.239 42 I HN -0.286 nan 8.210 nan 0.000 0.420 43 P HA 0.268 nan 4.420 nan 0.000 0.272 43 P C -0.253 176.906 177.300 -0.236 0.000 1.223 43 P CA -0.172 62.890 63.100 -0.063 0.000 0.784 43 P CB 1.000 32.666 31.700 -0.056 0.000 0.923 44 I N 1.021 121.245 120.570 -0.576 0.000 2.588 44 I HA -0.008 4.161 4.170 -0.002 0.000 0.283 44 I C 1.470 177.144 176.117 -0.738 0.000 1.119 44 I CA -0.122 60.431 61.300 -1.246 0.000 1.419 44 I CB 0.290 37.631 38.000 -1.098 0.000 1.394 44 I HN 0.375 nan 8.210 nan 0.000 0.562 45 S N 7.252 122.510 115.700 -0.736 0.000 2.544 45 S HA 0.088 4.557 4.470 -0.002 0.000 0.290 45 S C -1.524 172.927 174.600 -0.248 0.000 1.276 45 S CA -0.911 57.148 58.200 -0.235 0.000 1.075 45 S CB 0.732 63.953 63.200 0.036 0.000 0.849 45 S HN 0.396 nan 8.310 nan 0.000 0.494 46 P HA -0.105 nan 4.420 nan 0.000 0.217 46 P C 0.997 178.247 177.300 -0.083 0.000 1.148 46 P CA 1.242 64.274 63.100 -0.112 0.000 0.828 46 P CB 0.088 31.748 31.700 -0.066 0.000 0.783 47 E N -0.877 119.294 120.200 -0.049 0.000 2.077 47 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 47 E C 1.938 178.528 176.600 -0.017 0.000 0.989 47 E CA 0.985 57.378 56.400 -0.013 0.000 0.800 47 E CB -0.960 28.754 29.700 0.024 0.000 0.746 47 E HN 0.198 nan 8.360 nan 0.000 0.452 48 I N 0.530 121.070 120.570 -0.050 0.000 2.353 48 I HA -0.154 4.015 4.170 -0.002 0.000 0.248 48 I C 2.237 178.294 176.117 -0.100 0.000 1.119 48 I CA 0.971 62.243 61.300 -0.048 0.000 1.417 48 I CB -0.893 37.035 38.000 -0.122 0.000 1.078 48 I HN 0.131 nan 8.210 nan 0.000 0.421 49 I N 1.151 121.614 120.570 -0.178 0.000 2.208 49 I HA -0.303 3.865 4.170 -0.002 0.000 0.245 49 I C 2.764 178.844 176.117 -0.063 0.000 1.097 49 I CA 1.444 62.656 61.300 -0.147 0.000 1.363 49 I CB -0.417 37.484 38.000 -0.166 0.000 1.051 49 I HN 0.137 nan 8.210 nan 0.000 0.413 50 A N 0.858 123.650 122.820 -0.046 0.000 1.883 50 A HA -0.227 4.091 4.320 -0.002 0.000 0.217 50 A C 2.393 179.981 177.584 0.006 0.000 1.186 50 A CA 1.608 53.636 52.037 -0.016 0.000 0.624 50 A CB -0.612 18.381 19.000 -0.011 0.000 0.822 50 A HN 0.322 nan 8.150 nan 0.000 0.444 51 R N -0.725 119.785 120.500 0.017 0.000 2.081 51 R HA -0.057 4.282 4.340 -0.002 0.000 0.235 51 R C 2.063 178.390 176.300 0.044 0.000 1.131 51 R CA 1.472 57.595 56.100 0.038 0.000 0.960 51 R CB -0.508 29.831 30.300 0.064 0.000 0.856 51 R HN 0.519 nan 8.270 nan 0.000 0.436 52 L N 0.668 121.924 121.223 0.054 0.000 2.093 52 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 52 L C 2.251 179.173 176.870 0.087 0.000 1.085 52 L CA 1.396 56.290 54.840 0.089 0.000 0.755 52 L CB -0.254 41.860 42.059 0.091 0.000 0.904 52 L HN 0.115 nan 8.230 nan 0.000 0.435 53 K N -0.455 119.974 120.400 0.049 0.000 2.211 53 K HA -0.125 4.194 4.320 -0.002 0.000 0.203 53 K C 1.043 177.674 176.600 0.051 0.000 1.050 53 K CA 0.430 56.745 56.287 0.047 0.000 0.945 53 K CB 0.008 32.518 32.500 0.018 0.000 0.732 53 K HN 0.103 nan 8.250 nan 0.000 0.451 57 A N 1.784 124.657 122.820 0.089 0.000 1.898 57 A HA -0.048 4.270 4.320 -0.002 0.000 0.216 57 A C 1.924 179.543 177.584 0.058 0.000 1.181 57 A CA 1.412 53.484 52.037 0.057 0.000 0.620 57 A CB -0.390 18.634 19.000 0.040 0.000 0.819 57 A HN 0.336 nan 8.150 nan 0.000 0.442 58 R N -0.868 119.671 120.500 0.064 0.000 2.081 58 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 58 R C 2.519 178.862 176.300 0.072 0.000 1.131 58 R CA 1.511 57.644 56.100 0.055 0.000 0.960 58 R CB -0.330 29.992 30.300 0.038 0.000 0.856 58 R HN 0.574 nan 8.270 nan 0.000 0.436 59 R N 0.801 121.373 120.500 0.120 0.000 2.080 59 R HA -0.225 4.113 4.340 -0.002 0.000 0.236 59 R C 2.276 178.609 176.300 0.055 0.000 1.137 59 R CA 1.918 58.093 56.100 0.126 0.000 0.943 59 R CB -0.109 30.320 30.300 0.216 0.000 0.846 59 R HN 0.060 nan 8.270 nan 0.000 0.431 60 Q N 0.568 120.395 119.800 0.045 0.000 2.124 60 Q HA -0.115 4.224 4.340 -0.002 0.000 0.202 60 Q C 1.982 177.988 176.000 0.011 0.000 0.977 60 Q CA 1.722 57.533 55.803 0.014 0.000 0.850 60 Q CB -0.011 28.735 28.738 0.012 0.000 0.901 60 Q HN 0.322 nan 8.270 nan 0.000 0.429 61 R N -0.585 119.929 120.500 0.024 0.000 2.075 61 R HA -0.022 4.316 4.340 -0.002 0.000 0.232 61 R C 2.354 178.667 176.300 0.022 0.000 1.126 61 R CA 1.414 57.527 56.100 0.021 0.000 0.963 61 R CB -0.206 30.110 30.300 0.027 0.000 0.858 61 R HN 0.235 nan 8.270 nan 0.000 0.435 62 R N 0.452 120.968 120.500 0.028 0.000 2.096 62 R HA -0.066 4.273 4.340 -0.002 0.000 0.235 62 R C 2.316 178.621 176.300 0.009 0.000 1.127 62 R CA 1.175 57.292 56.100 0.028 0.000 0.968 62 R CB -0.349 29.974 30.300 0.037 0.000 0.861 62 R HN 0.256 nan 8.270 nan 0.000 0.440 63 I N 1.371 121.936 120.570 -0.008 0.000 2.202 63 I HA -0.274 3.895 4.170 -0.002 0.000 0.242 63 I C 1.817 177.918 176.117 -0.027 0.000 1.091 63 I CA 1.128 62.409 61.300 -0.031 0.000 1.368 63 I CB -0.379 37.589 38.000 -0.052 0.000 1.058 63 I HN 0.147 nan 8.210 nan 0.000 0.410 64 N N 1.278 119.966 118.700 -0.019 0.000 2.120 64 N HA -0.155 4.584 4.740 -0.002 0.000 0.188 64 N C 1.902 177.410 175.510 -0.003 0.000 1.024 64 N CA 1.669 54.709 53.050 -0.015 0.000 0.852 64 N CB -0.453 38.028 38.487 -0.009 0.000 1.003 64 N HN 0.360 nan 8.380 nan 0.000 0.424 65 A N 1.271 124.096 122.820 0.009 0.000 1.902 65 A HA -0.082 4.236 4.320 -0.002 0.000 0.217 65 A C 2.359 179.957 177.584 0.023 0.000 1.181 65 A CA 0.976 53.025 52.037 0.020 0.000 0.623 65 A CB -0.612 18.407 19.000 0.032 0.000 0.818 65 A HN 0.205 nan 8.150 nan 0.000 0.443 66 I N -0.602 119.981 120.570 0.021 0.000 2.193 66 I HA -0.182 3.987 4.170 -0.002 0.000 0.240 66 I C 2.336 178.461 176.117 0.013 0.000 1.084 66 I CA 1.116 62.432 61.300 0.026 0.000 1.365 66 I CB -0.390 37.624 38.000 0.024 0.000 1.064 66 I HN 0.140 nan 8.210 nan 0.000 0.410 67 V N 0.898 120.809 119.914 -0.006 0.000 2.392 67 V HA -0.312 3.807 4.120 -0.002 0.000 0.249 67 V C 1.850 177.941 176.094 -0.006 0.000 1.059 67 V CA 2.061 64.353 62.300 -0.015 0.000 1.051 67 V CB -0.819 30.980 31.823 -0.041 0.000 0.658 67 V HN 0.403 nan 8.190 nan 0.000 0.455 68 D N -0.241 120.158 120.400 -0.002 0.000 2.218 68 D HA -0.092 4.547 4.640 -0.002 0.000 0.204 68 D C 1.912 178.218 176.300 0.009 0.000 0.976 68 D CA 0.869 54.871 54.000 0.003 0.000 0.853 68 D CB -0.056 40.747 40.800 0.005 0.000 0.939 68 D HN 0.309 nan 8.370 nan 0.000 0.481 69 K N -0.130 120.279 120.400 0.015 0.000 2.373 69 K HA 0.240 4.558 4.320 -0.002 0.000 0.202 69 K C 1.663 178.276 176.600 0.022 0.000 1.025 69 K CA -0.205 56.094 56.287 0.020 0.000 1.115 69 K CB 0.667 33.184 32.500 0.027 0.000 0.858 69 K HN 0.238 nan 8.250 nan 0.000 0.525 70 I N 1.607 122.188 120.570 0.019 0.000 2.163 70 I HA -0.338 3.831 4.170 -0.002 0.000 0.243 70 I C 1.580 177.708 176.117 0.019 0.000 1.085 70 I CA 1.216 62.528 61.300 0.020 0.000 1.347 70 I CB -0.200 37.810 38.000 0.016 0.000 1.044 70 I HN 0.215 nan 8.210 nan 0.000 0.408 71 N N 1.074 119.783 118.700 0.014 0.000 2.364 71 N HA -0.141 4.598 4.740 -0.002 0.000 0.183 71 N C 1.112 176.631 175.510 0.014 0.000 1.022 71 N CA 1.045 54.102 53.050 0.013 0.000 0.883 71 N CB -0.379 38.113 38.487 0.009 0.000 0.965 71 N HN 0.459 nan 8.380 nan 0.000 0.438 72 N N 0.531 119.241 118.700 0.016 0.000 2.280 72 N HA -0.012 4.727 4.740 -0.002 0.000 0.192 72 N C 0.318 175.840 175.510 0.020 0.000 1.109 72 N CA -0.048 53.011 53.050 0.016 0.000 0.855 72 N CB 0.741 39.238 38.487 0.016 0.000 0.974 72 N HN 0.254 nan 8.380 nan 0.000 0.482 73 R N 1.450 121.963 120.500 0.023 0.000 2.491 73 R HA 0.137 4.476 4.340 -0.002 0.000 0.283 73 R C -0.203 176.112 176.300 0.024 0.000 1.072 73 R CA -0.215 55.901 56.100 0.027 0.000 1.048 73 R CB 0.487 30.807 30.300 0.033 0.000 0.983 73 R HN -0.146 nan 8.270 nan 0.000 0.450 74 I N 4.366 124.950 120.570 0.024 0.000 2.371 74 I HA 0.292 4.461 4.170 -0.002 0.000 0.290 74 I C 1.155 177.285 176.117 0.022 0.000 1.028 74 I CA 0.854 62.166 61.300 0.021 0.000 1.345 74 I CB 0.097 38.108 38.000 0.018 0.000 1.407 74 I HN 0.977 nan 8.210 nan 0.000 0.501 75 G N 6.918 115.730 108.800 0.020 0.000 2.685 75 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.387 75 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.387 75 G C -0.287 174.628 174.900 0.024 0.000 1.324 75 G CA -0.907 44.206 45.100 0.021 0.000 0.878 75 G HN 0.570 nan 8.290 nan 0.000 0.527 76 N N 1.105 119.819 118.700 0.025 0.000 2.492 76 N HA 0.095 4.834 4.740 -0.002 0.000 0.260 76 N C 0.246 175.778 175.510 0.036 0.000 1.215 76 N CA -0.089 52.978 53.050 0.029 0.000 0.923 76 N CB 0.199 38.702 38.487 0.027 0.000 1.092 76 N HN 0.512 nan 8.380 nan 0.000 0.448 77 N N 1.449 120.173 118.700 0.040 0.000 2.739 77 N HA 0.038 4.777 4.740 -0.002 0.000 0.266 77 N C 0.159 175.705 175.510 0.059 0.000 1.168 77 N CA 0.138 53.217 53.050 0.049 0.000 1.055 77 N CB 0.173 38.689 38.487 0.048 0.000 1.393 77 N HN 0.564 nan 8.380 nan 0.000 0.514 81 Y N 2.311 122.390 120.300 -0.369 0.000 2.328 81 Y HA 0.564 5.112 4.550 -0.002 0.000 0.336 81 Y C -1.083 174.685 175.900 -0.219 0.000 0.960 81 Y CA -1.038 56.976 58.100 -0.142 0.000 1.134 81 Y CB 0.981 39.390 38.460 -0.085 0.000 1.166 81 Y HN 0.478 nan 8.280 nan 0.000 0.464 82 F N 8.434 128.398 119.950 0.023 0.000 2.332 82 F HA 0.399 4.924 4.527 -0.002 0.000 0.368 82 F C -1.780 174.100 175.800 0.134 0.000 1.110 82 F CA -2.446 55.637 58.000 0.139 0.000 1.087 82 F CB 1.263 40.448 39.000 0.308 0.000 1.235 82 F HN 0.459 nan 8.300 nan 0.000 0.470 83 P HA -0.106 nan 4.420 nan 0.000 0.218 83 P C -0.725 176.781 177.300 0.344 0.000 1.148 83 P CA 1.395 64.650 63.100 0.258 0.000 0.822 83 P CB 0.097 31.918 31.700 0.202 0.000 0.784 84 D N -3.888 116.614 120.400 0.169 0.000 2.552 84 D HA 0.173 4.812 4.640 -0.002 0.000 0.239 84 D C 0.521 176.299 176.300 -0.869 0.000 1.139 84 D CA -0.858 53.016 54.000 -0.209 0.000 0.914 84 D CB 0.143 40.872 40.800 -0.118 0.000 1.461 84 D HN -0.296 nan 8.370 nan 0.000 0.462 85 L N 1.010 121.319 121.223 -1.524 0.000 2.081 85 L HA -0.126 4.213 4.340 -0.002 0.000 0.212 85 L C 2.015 178.527 176.870 -0.598 0.000 1.080 85 L CA 2.237 56.234 54.840 -1.404 0.000 0.754 85 L CB -0.957 40.547 42.059 -0.924 0.000 0.893 85 L HN 0.647 nan 8.230 nan 0.000 0.433 86 S N -1.163 114.309 115.700 -0.380 0.000 2.370 86 S HA -0.194 4.275 4.470 -0.002 0.000 0.226 86 S C 2.212 176.704 174.600 -0.181 0.000 1.033 86 S CA 1.712 59.784 58.200 -0.213 0.000 1.011 86 S CB -0.499 62.619 63.200 -0.136 0.000 0.852 86 S HN 0.810 nan 8.310 nan 0.000 0.457 87 S N 0.380 115.999 115.700 -0.135 0.000 2.383 87 S HA -0.075 4.394 4.470 -0.002 0.000 0.227 87 S C 1.671 176.169 174.600 -0.170 0.000 1.026 87 S CA 1.024 59.222 58.200 -0.003 0.000 0.981 87 S CB -0.958 62.358 63.200 0.194 0.000 0.818 87 S HN 0.592 nan 8.310 nan 0.000 0.472 88 F N 2.721 122.295 119.950 -0.626 0.000 2.134 88 F HA -0.026 4.500 4.527 -0.002 0.000 0.299 88 F C 2.454 177.808 175.800 -0.743 0.000 1.097 88 F CA 1.658 58.919 58.000 -1.232 0.000 1.264 88 F CB -0.603 37.857 39.000 -0.899 0.000 1.001 88 F HN 0.199 nan 8.300 nan 0.000 0.479 89 Q N -0.311 119.224 119.800 -0.441 0.000 2.436 89 Q HA -0.102 4.237 4.340 -0.002 0.000 0.209 89 Q C 2.231 178.027 176.000 -0.341 0.000 0.965 89 Q CA 1.097 56.678 55.803 -0.369 0.000 0.910 89 Q CB -0.269 28.354 28.738 -0.190 0.000 0.980 89 Q HN 0.545 nan 8.270 nan 0.000 0.491 90 S N -0.372 115.137 115.700 -0.319 0.000 2.453 90 S HA -0.046 4.423 4.470 -0.002 0.000 0.231 90 S C 1.658 176.085 174.600 -0.289 0.000 1.005 90 S CA 0.524 58.590 58.200 -0.223 0.000 0.949 90 S CB 0.105 63.233 63.200 -0.121 0.000 0.774 90 S HN 0.198 nan 8.310 nan 0.000 0.510 91 I N -0.649 119.628 120.570 -0.489 0.000 3.136 91 I HA 0.250 4.418 4.170 -0.002 0.000 0.262 91 I C -0.088 175.510 176.117 -0.865 0.000 1.132 91 I CA 0.301 61.206 61.300 -0.658 0.000 1.450 91 I CB -0.976 36.553 38.000 -0.785 0.000 1.315 91 I HN 0.216 nan 8.210 nan 0.000 0.460 92 Y N 2.501 122.390 120.300 -0.685 0.000 2.802 92 Y HA 0.167 4.716 4.550 -0.002 0.000 0.330 92 Y C 1.882 177.504 175.900 -0.463 0.000 1.193 92 Y CA -0.547 57.181 58.100 -0.619 0.000 1.427 92 Y CB -0.031 37.819 38.460 -1.017 0.000 1.357 92 Y HN 0.126 nan 8.280 nan 0.000 0.501 93 T N -2.504 111.915 114.554 -0.225 0.000 2.897 93 T HA -0.199 4.149 4.350 -0.002 0.000 0.271 93 T C 1.024 175.672 174.700 -0.088 0.000 1.084 93 T CA 1.604 63.611 62.100 -0.155 0.000 1.123 93 T CB 0.013 68.807 68.868 -0.123 0.000 0.865 93 T HN 0.485 nan 8.240 nan 0.000 0.496 94 E N 0.936 121.104 120.200 -0.053 0.000 2.481 94 E HA 0.350 4.699 4.350 -0.002 0.000 0.198 94 E C 1.106 177.723 176.600 0.028 0.000 1.027 94 E CA -0.206 56.189 56.400 -0.008 0.000 0.900 94 E CB 0.173 29.877 29.700 0.006 0.000 0.993 94 E HN 0.636 nan 8.360 nan 0.000 0.482 95 G N 1.742 110.557 108.800 0.025 0.000 2.380 95 G HA2 0.184 4.143 3.960 -0.002 0.000 0.242 95 G HA3 0.184 4.143 3.960 -0.002 0.000 0.242 95 G C -0.285 174.734 174.900 0.198 0.000 1.298 95 G CA -0.270 44.941 45.100 0.186 0.000 0.878 95 G HN 0.150 nan 8.290 nan 0.000 0.542 96 D N 0.421 120.938 120.400 0.196 0.000 2.449 96 D HA 0.359 4.998 4.640 -0.002 0.000 0.250 96 D C 0.960 177.317 176.300 0.095 0.000 1.050 96 D CA -1.100 52.978 54.000 0.130 0.000 1.024 96 D CB 0.732 41.601 40.800 0.116 0.000 1.218 96 D HN 0.206 nan 8.370 nan 0.000 0.566 97 F N 0.113 119.999 119.950 -0.107 0.000 2.091 97 F HA -0.178 4.347 4.527 -0.002 0.000 0.299 97 F C 1.786 177.493 175.800 -0.154 0.000 1.103 97 F CA 1.592 59.472 58.000 -0.200 0.000 1.228 97 F CB -0.021 38.521 39.000 -0.764 0.000 0.984 97 F HN 0.246 nan 8.300 nan 0.000 0.477 98 I N 0.333 120.924 120.570 0.034 0.000 2.252 98 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 98 I C 2.401 178.412 176.117 -0.177 0.000 1.102 98 I CA 1.532 62.786 61.300 -0.076 0.000 1.385 98 I CB -1.502 36.494 38.000 -0.007 0.000 1.064 98 I HN 0.325 nan 8.210 nan 0.000 0.414 99 E N -0.139 120.006 120.200 -0.092 0.000 2.110 99 E HA -0.283 4.066 4.350 -0.002 0.000 0.193 99 E C 2.217 178.652 176.600 -0.275 0.000 0.988 99 E CA 1.356 57.713 56.400 -0.072 0.000 0.804 99 E CB -0.209 29.545 29.700 0.090 0.000 0.745 99 E HN 0.504 nan 8.360 nan 0.000 0.458 100 W N 1.859 122.669 121.300 -0.817 0.000 2.354 100 W HA -0.168 4.491 4.660 -0.002 0.000 0.315 100 W C 1.835 177.925 176.519 -0.714 0.000 1.206 100 W CA 1.293 57.797 57.345 -1.401 0.000 1.290 100 W CB -0.229 28.440 29.460 -1.319 0.000 1.152 100 W HN -0.136 nan 8.180 nan 0.000 0.489 101 K N 0.442 120.342 120.400 -0.834 0.000 2.097 101 K HA -0.140 4.179 4.320 -0.002 0.000 0.206 101 K C 2.072 178.480 176.600 -0.319 0.000 1.049 101 K CA 1.926 57.743 56.287 -0.784 0.000 0.933 101 K CB -1.050 31.073 32.500 -0.628 0.000 0.717 101 K HN 0.367 nan 8.250 nan 0.000 0.442 102 I N -0.213 120.230 120.570 -0.213 0.000 2.252 102 I HA -0.300 3.869 4.170 -0.002 0.000 0.245 102 I C 2.410 178.541 176.117 0.024 0.000 1.102 102 I CA 1.114 62.435 61.300 0.036 0.000 1.385 102 I CB -0.350 37.637 38.000 -0.021 0.000 1.064 102 I HN 0.068 nan 8.210 nan 0.000 0.414 103 Y N 1.764 121.973 120.300 -0.153 0.000 2.128 103 Y HA -0.312 4.237 4.550 -0.001 0.000 0.284 103 Y C 2.742 178.614 175.900 -0.047 0.000 1.154 103 Y CA 1.649 59.715 58.100 -0.055 0.000 1.149 103 Y CB -0.146 38.317 38.460 0.004 0.000 0.976 103 Y HN 0.129 nan 8.280 nan 0.000 0.505 104 Q N -0.312 119.453 119.800 -0.058 0.000 2.124 104 Q HA -0.205 4.133 4.340 -0.002 0.000 0.202 104 Q C 2.595 178.537 176.000 -0.098 0.000 0.977 104 Q CA 1.584 57.295 55.803 -0.153 0.000 0.850 104 Q CB -0.748 27.712 28.738 -0.464 0.000 0.901 104 Q HN 0.490 nan 8.270 nan 0.000 0.429 105 S N -0.075 115.568 115.700 -0.095 0.000 2.356 105 S HA -0.105 4.364 4.470 -0.002 0.000 0.223 105 S C 2.065 176.627 174.600 -0.063 0.000 1.032 105 S CA 1.155 59.318 58.200 -0.062 0.000 1.005 105 S CB -0.062 63.107 63.200 -0.051 0.000 0.867 105 S HN 0.183 nan 8.310 nan 0.000 0.449 106 V N 2.131 121.987 119.914 -0.096 0.000 2.295 106 V HA -0.134 3.985 4.120 -0.002 0.000 0.246 106 V C 2.863 178.889 176.094 -0.113 0.000 1.049 106 V CA 1.794 64.025 62.300 -0.115 0.000 1.024 106 V CB -1.361 30.368 31.823 -0.156 0.000 0.648 106 V HN 0.611 nan 8.190 nan 0.000 0.447 107 A N 0.002 122.711 122.820 -0.186 0.000 1.877 107 A HA -0.148 4.171 4.320 -0.002 0.000 0.216 107 A C 2.427 180.075 177.584 0.106 0.000 1.186 107 A CA 2.217 54.218 52.037 -0.061 0.000 0.620 107 A CB -0.837 18.155 19.000 -0.014 0.000 0.822 107 A HN 0.579 nan 8.150 nan 0.000 0.443 108 A N -0.490 122.417 122.820 0.146 0.000 1.902 108 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 108 A C 2.038 179.709 177.584 0.146 0.000 1.181 108 A CA 1.859 53.997 52.037 0.167 0.000 0.623 108 A CB -0.535 18.556 19.000 0.151 0.000 0.818 108 A HN 0.687 nan 8.150 nan 0.000 0.443 109 E N -0.105 120.147 120.200 0.087 0.000 2.051 109 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 109 E C 1.913 178.609 176.600 0.160 0.000 0.991 109 E CA 1.074 57.540 56.400 0.111 0.000 0.799 109 E CB -0.223 29.506 29.700 0.049 0.000 0.748 109 E HN 0.619 nan 8.360 nan 0.000 0.449 110 L N 0.163 121.442 121.223 0.093 0.000 2.131 110 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 110 L C 2.447 179.402 176.870 0.141 0.000 1.092 110 L CA 0.898 55.790 54.840 0.087 0.000 0.759 110 L CB -0.434 41.654 42.059 0.047 0.000 0.903 110 L HN 0.252 nan 8.230 nan 0.000 0.435 111 F N 0.915 120.876 119.950 0.018 0.000 2.206 111 F HA -0.096 4.431 4.527 -0.001 0.000 0.298 111 F C 2.408 178.205 175.800 -0.005 0.000 1.090 111 F CA 0.921 58.917 58.000 -0.007 0.000 1.323 111 F CB -0.314 38.654 39.000 -0.053 0.000 1.028 111 F HN -0.029 nan 8.300 nan 0.000 0.492 112 A N -0.673 122.064 122.820 -0.138 0.000 1.972 112 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 112 A C 1.927 179.331 177.584 -0.300 0.000 1.169 112 A CA 1.694 53.571 52.037 -0.266 0.000 0.635 112 A CB -1.224 17.712 19.000 -0.107 0.000 0.810 112 A HN 0.618 nan 8.150 nan 0.000 0.446 113 H N -0.668 118.301 119.070 -0.167 0.000 2.539 113 H HA 0.023 4.577 4.556 -0.003 0.000 0.267 113 H C -0.318 174.927 175.328 -0.137 0.000 0.982 113 H CA 0.613 56.586 56.048 -0.126 0.000 1.146 113 H CB 0.157 29.875 29.762 -0.073 0.000 1.382 113 H HN 0.456 nan 8.280 nan 0.000 0.577 114 D N 0.323 120.645 120.400 -0.129 0.000 2.870 114 D HA -0.192 4.447 4.640 -0.002 0.000 0.228 114 D C 1.043 177.335 176.300 -0.014 0.000 1.147 114 D CA 0.359 54.285 54.000 -0.123 0.000 0.757 114 D CB -1.219 39.507 40.800 -0.123 0.000 1.091 114 D HN 0.441 nan 8.370 nan 0.000 0.429 115 L N -0.770 120.472 121.223 0.031 0.000 2.556 115 L HA 0.123 4.462 4.340 -0.002 0.000 0.226 115 L C 0.831 177.740 176.870 0.064 0.000 1.089 115 L CA 0.577 55.442 54.840 0.042 0.000 0.864 115 L CB 0.272 42.350 42.059 0.033 0.000 1.067 115 L HN -0.080 nan 8.230 nan 0.000 0.477 116 E N 0.157 120.422 120.200 0.108 0.000 2.356 116 E HA 0.439 4.787 4.350 -0.002 0.000 0.275 116 E C -0.992 175.745 176.600 0.227 0.000 0.904 116 E CA -0.721 55.759 56.400 0.133 0.000 0.757 116 E CB 2.611 32.382 29.700 0.118 0.000 1.232 116 E HN -0.125 nan 8.360 nan 0.000 0.442 117 R N 1.146 121.741 120.500 0.159 0.000 2.540 117 R HA 0.583 4.921 4.340 -0.002 0.000 0.287 117 R C -0.102 176.210 176.300 0.020 0.000 0.980 117 R CA -0.757 55.429 56.100 0.143 0.000 0.966 117 R CB 0.826 31.180 30.300 0.089 0.000 1.106 117 R HN 0.439 nan 8.270 nan 0.000 0.480 118 L N 2.023 123.158 121.223 -0.146 0.000 2.322 118 L HA 0.586 4.925 4.340 -0.002 0.000 0.279 118 L C 0.412 177.209 176.870 -0.122 0.000 1.036 118 L CA -0.839 53.903 54.840 -0.164 0.000 0.807 118 L CB 1.410 43.247 42.059 -0.370 0.000 1.226 118 L HN 0.757 nan 8.230 nan 0.000 0.433 119 C N 0.000 119.263 119.300 -0.062 0.000 2.653 119 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 119 C CA 0.000 58.987 59.018 -0.052 0.000 1.963 119 C CB 0.000 27.721 27.740 -0.031 0.000 2.134 119 C HN 0.000 nan 8.230 nan 0.000 0.568